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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246050_bgbmin.cif
# energy = 0.822230
#FD = 31.96 T-atoms/1000 Angstroms^3

_cell_length_a           7.4245
_cell_length_b           6.8046
_cell_length_c           5.1388
_cell_angle_alpha        90.0000
_cell_angle_beta         74.5870
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21860 0.00000 0.00007
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.32289 0.09168 -0.27947
O O_12_1 0.27066 0.79611 -0.18225
Si Si2 0.28808 0.42192 0.17020
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.18601 0.43533 -0.07395

_iza_sc_Energy_eV_TO2 = 0.822230

_iza_sc_FrameworkDensity = 31.964411

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 19 7.424498358 6.804569805 5.138809983 1.301789372 0.218598429 0.000003456 0.000069235 0.288078920 0.421921466 0.170198128 0.322890352 0.091678965 -0.279474243 0.270655743 0.796109845 -0.182247505 0.186011072 0.435325351 -0.073945243 0.822230027
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 22 1
# 1 17 1
# 1 23 1

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13_2_246050 Dupes Run TOTOPOL

CIF file